8-(cyclopropanesulfonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 699048
• Molecular Formular: C18H25N3O3S
• Molecular Mass: 363.4744
• Monoisotopic Mass: 363.16166268
• SMILES: S(=O)(=O)(N1CC2(CN(C(=O)CC2)Cc2cnccc2)CCC1)C1CC1
• Canonical SMILES: O=C1CCC2(CN1Cc1cccnc1)CCCN(C2)S(=O)(=O)C1CC1
• InChI: InChI=1S/C18H25N3O3S/c22-17-6-8-18(13-20(17)12-15-3-1-9-19-11-15)7-2-10-21(14-18)25(23,24)16-4-5-16/h1,3,9,11,16H,2,4-8,10,12-14H2
• InChIKey: JSAOHKBUWYMHFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(cyclopropanesulfonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(cyclopropanesulfonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(cyclopropylsulfonyl)-2-(3-pyridinylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.15702266
• LogD (pH = 7.4): 0.22828743
• Log P: 0.22929709
• Molar Refractivity: 94.7829 cm^3
• Polarizability: 37.732147 Å^3
• Polar Surface Area: 70.58 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 0.68
• LOG S: -1.13
• Polar Surface Area: 70.58 Å^2